Get access

Bin size determination for the measurement of mean flow velocity in molecular dynamics simulations

Authors

  • S. M. H. Karimian,

    Corresponding author
    1. Department of Aerospace Engineering, Amirkabir University of Technology, Tehran, Iran
    • Center of Excellence in Computational Aerospace Engineering, Iran
    Search for more papers by this author
  • S. Izadi

    1. Center of Excellence in Computational Aerospace Engineering, Iran
    2. Department of Aerospace Engineering, Amirkabir University of Technology, Tehran, Iran
    Search for more papers by this author

Correspondence to: S. M. H. Karimian, Department of Aerospace Engineering, Amirkabir University of Technology, P.O. Box 15875-4413, Tehran, Iran.

E-mail: hkarim@aut.ac.ir

SUMMARY

Extracting macroscopic properties from molecular simulation of fluids is required in most of the molecular dynamics problems. However, methods used for this purpose, their accuracy, and their dependence on the sampling and averaging schemes are still ambiguous. Macroscopic properties at any point of a molecular domain can be extracted via sampling and averaging of molecular behavior within a control region around that point, called a bin. The size of this bin has a significant impact on the accuracy of the macroscopic properties' measurement. In this research, we will focus on the measurement of mean flow velocity using ‘binning method’. On the basis of the results of this study, the most appropriate range of the bin size in which mean velocity can be measured accurately is determined. Although this range is determined based on the measurement of mean flow velocity, we believe that it can be used to estimate the proper range for the measurement of other flow quantities as well. Copyright © 2012 John Wiley & Sons, Ltd.

Ancillary